Towards an interoperable perovskite description or how to keep track of 300 perovskite ions

Ayman Maqsood, Hampus Näsström, Chen Chen, Li Qiutong, Jingshan Luo, Rayan Chakraborty, Volker Blum, Eva Unger, Claudia Draxl, José A. Márquez () and T. Jesper Jacobsson ()
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Ayman Maqsood: Competence Centre Photovoltaics (PVcomB)
Hampus Näsström: Humboldt-Universität zu Berlin
Chen Chen: Ministry of Education Engineering Research Center of Thin Film Photoelectronic Technology. Nankai University
Li Qiutong: Ministry of Education Engineering Research Center of Thin Film Photoelectronic Technology. Nankai University
Jingshan Luo: Ministry of Education Engineering Research Center of Thin Film Photoelectronic Technology. Nankai University
Rayan Chakraborty: Duke University
Volker Blum: Duke University
Eva Unger: HySPRINT Innovation Lab: Hybrid Materials Formation and Scaling
Claudia Draxl: Humboldt-Universität zu Berlin
José A. Márquez: Humboldt-Universität zu Berlin
T. Jesper Jacobsson: Linköping University

Nature Communications, 2025, vol. 16, issue 1, 1-10

Abstract: Abstract Hybrid perovskites are interesting optoelectronic materials. The perovskite ABX3 structure offers a vast compositional space, and we have identified over 300 perovskite ions. This flexibility enables tuneable properties and has significantly contributed to the success of perovskite optoelectronics. However, this diversity also leads to confusion, ambiguity, and inconsistencies causing challenges for data mining and machine learning applications. To address this issue, we propose guidelines and a JSON schema to standardize the reporting of perovskite compositions. The schema adheres to IUPAC recommendations and is designed to make data both human- and machine-readable. It captures key descriptors such as perovskite composition, molecular formula, SMILES representation, IUPAC name, and CAS number for each ion. To facilitate adoption, we have developed utilities to automatically generate comprehensive and standardized perovskite descriptions from standard ion abbreviations and stoichiometric coefficients. Additionally, we provide a curated database of all identified perovskite ions with associated descriptive data.

Date: 2025
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DOI: 10.1038/s41467-025-64325-x

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